3DFS: a new 3D flexible searching system for use in drug design.
This paper describes a new 3D flexible searching system 3DFS which supports two types of query definitions: simple atom-based definition and generalized function-based definition. The simple and practical definitions of hydrogen bond acceptors/donors, charge centers, aromatic ring centers, and a rapid hydrophobe recognition algorithm are described in detail. 3DFS adopts a four-step searching strategy: a rapid ID screening, an exact 2D substructure searching using the GMA algorithm, a rigid 3D searching, and a conformationally flexible 3D searching using POWELL method. The utility of 3DFS is illustrated by several typical searching examples.
Wang
T
T
Laboratory of Computer Chemistry (LCC), Chinese Academy of Sciences, Beijing, China.
Zhou
J
J
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D015195:Drug Design; D006860:Hydrogen Bonding; D007256:Information Systems; D008968:Molecular Conformation; D004364:Pharmaceutical Preparations / Q000737:chemistry; D011985:Receptors, Serotonin / Q000737:chemistry / Q000187:drug effects
D004364:Pharmaceutical Preparations; D011985:Receptors, Serotonin